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CRYSTALpytools.execute module
Created on Fri Nov 19 18:28:54 2021
- set_runcry_path(path)
Set the path for the Runcry executable.
- Parameters:
path (str) – The path to the Runcry executable.
- Returns:
None
- set_runprop_path(path)
Set the path for the Runprop executable.
- Parameters:
path (str) – The path to the Runprop executable.
- Returns:
None
- runcry(file_name, guessp=None)
Run Runcry calculation.
- Parameters:
file_name (str) – The name of the file to run the calculation.
guessp (str, optional) – The guessp parameter. Default is None.
- Returns:
str – The result of the calculation or an error message.
- runprop(prop_name, wf_file)
Run Runprop calculation.
- Parameters:
prop_name (str) – The name of the property to calculate.
wf_file (str) – The name of the wavefunction file.
- Returns:
str – The result of the calculation or an error message.